8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane

C14H17BrO2S — CID 171786956

IUPAC8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H17BrO2S/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)16-9-10-17-14/h1-4,13H,5-10H2
InChIKeyPINSMROFBNXKTH-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.23
Rot. Bonds2

About 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane

8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane (PubChem CID 171786956) has the molecular formula C14H17BrO2S and a molecular weight of 329.26 g/mol. Its IUPAC name is 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane
PubChem CID171786956
Molecular FormulaC14H17BrO2S
Molecular Weight329.26 g/mol
Exact Mass328.01
IUPAC Name8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H17BrO2S/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)16-9-10-17-14/h1-4,13H,5-10H2
InChIKeyPINSMROFBNXKTH-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane (CID 171786956) is 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane is Brc1ccc(SC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is PINSMROFBNXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2S/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)16-9-10-17-14/h1-4,13H,5-10H2.
What are the key properties of 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane?
8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 329.26 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 171786956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).